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Search term: CN[C@@H]([C@H](O)[C@H](C)C\C=C\C)C(O)=O (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | MeBmt | C10H19NO3

MeBmt

  • Molecular FormulaC10H19NO3
  • Average mass201.263 Da
  • Monoisotopic mass201.136490 Da
  • ChemSpider ID9944222

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
The Merck Index Online

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4R)-4-[(E)-2-Butenyl]-4,N-dimethyl-L-threonine
[2S-(2R*,3S*,4S*,6E)]-3-Hydroxy-4-methyl-2-(methylamino)-6-octenoic Acid
4-(2E)-2-BUTEN-1-YL-2,4,5-TRIDEOXY-2-(METHYLAMINO)-L-XYLONIC ACID
4-[(2E)-2-Buten-1-yl]-2,4,5-trideoxy-2-(methylamino)-L-xylonic acid [ACD/IUPAC Name]
4-[(2E)-2-Buten-1-yl]-2,4,5-tridesoxy-2-(methylamino)-L-xylonsäure [German] [ACD/IUPAC Name]
59865-23-5 [RN]
Acide 4-[(2E)-2-butén-1-yl]-2,4,5-tridésoxy-2-(méthylamino)-L-xylonique [French] [ACD/IUPAC Name]
L-Xylonic acid, 4-[(2E)-2-buten-1-yl]-2,4,5-trideoxy-2-(methylamino)- [ACD/Index Name]
MeBmt
O4J8MGO8UB
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 366.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±6.0 kJ/mol
    Flash Point: 175.3±27.9 °C
    Index of Refraction: 1.493
    Molar Refractivity: 55.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.32
    ACD/LogD (pH 5.5): -1.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.39
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 70 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 39.9±3.0 dyne/cm
    Molar Volume: 189.3±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-010  (Modified Grain method)
    Subcooled liquid VP: 9.5E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  814.9
       log Kow used: -0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3082.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.618E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.41  (KowWin est)
  Log Kaw used:  -10.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1454
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6017  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3847  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4000
   Biowin6 (MITI Non-Linear Model):   0.2342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1579
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.27E-005 Pa (9.5E-008 mm Hg)
  Log Koa (Koawin est  ): 10.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.237 
       Octanol/air (Koa) model:  0.00405 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  0.245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.6283 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 160.2283 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.841 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.801 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.44E+009  hours   (5.998E+007 days)
    Half-Life from Model Lake :  1.57E+010  hours   (6.543E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000317        0.937        1000       
   Water     34.3            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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